CID 137656567

Chembl4106214

Structural Information

Molecular Formula
C30H44O10S
SMILES
CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(C4(C)C)OS(=O)(=O)O)C)O)C)C
InChI
InChI=1S/C30H44O10S/c1-15(10-17(31)11-16(2)26(35)36)18-12-22(34)30(7)25-19(32)13-21-27(3,4)23(40-41(37,38)39)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32H,8-14H2,1-7H3,(H,35,36)(H,37,38,39)/t15?,16?,18-,19+,21+,23?,28+,29-,30+/m1/s1
InChIKey
UKTSXMCLNJGRLD-JIBNASOQSA-N
Compound name
6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-3-sulfooxy-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2655 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.27278 222.5
[M+Na]+ 619.25472 224.3
[M-H]- 595.25822 220.1
[M+NH4]+ 614.29932 235.5
[M+K]+ 635.22866 224.2
[M+H-H2O]+ 579.26276 223.6
[M+HCOO]- 641.26370 216.4
[M+CH3COO]- 655.27935 256.2
[M+Na-2H]- 617.24017 224.0
[M]+ 596.26495 227.9
[M]- 596.26605 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.